5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid

C15H24O4 — CID 54223311

IUPAC5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid
SMILESCCCCCC(O)C=CC1CCC(OC)=C1C(=O)O
InChIInChI=1S/C15H24O4/c1-3-4-5-6-12(16)9-7-11-8-10-13(19-2)14(11)15(17)18/h7,9,11-12,16H,3-6,8,10H2,1-2H3,(H,17,18)
InChIKeyQEDBMCQQHRFRFV-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.88
Rot. Bonds8

About 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid

5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid (PubChem CID 54223311) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid
PubChem CID54223311
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid
SMILESCCCCCC(O)C=CC1CCC(OC)=C1C(=O)O
InChIInChI=1S/C15H24O4/c1-3-4-5-6-12(16)9-7-11-8-10-13(19-2)14(11)15(17)18/h7,9,11-12,16H,3-6,8,10H2,1-2H3,(H,17,18)
InChIKeyQEDBMCQQHRFRFV-UHFFFAOYSA-N
XLogP2.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid?
The IUPAC name of 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid (CID 54223311) is 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid?
The canonical SMILES for 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid is CCCCCC(O)C=CC1CCC(OC)=C1C(=O)O.
What is the InChIKey of 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid?
The InChIKey is QEDBMCQQHRFRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-4-5-6-12(16)9-7-11-8-10-13(19-2)14(11)15(17)18/h7,9,11-12,16H,3-6,8,10H2,1-2H3,(H,17,18).
What are the key properties of 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid?
5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyoct-1-enyl)-2-methoxycyclopentene-1-carboxylic acid is sourced from PubChem (CID 54223311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).